tert-butyl N-(2-{4-[({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)carbamate

• ChemBase ID: 162508
• Molecular Formular: C20H31N3O6S
• Molecular Mass: 441.54164
• Monoisotopic Mass: 441.19335673
• SMILES: N(CCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1CC[C@H](CC1)O)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H31N3O6S/c1-20(2,3)29-19(26)21-13-12-14-4-10-17(11-5-14)30(27,28)23-18(25)22-15-6-8-16(24)9-7-15/h4-5,10-11,15-16,24H,6-9,12-13H2,1-3H3,(H,21,26)(H2,22,23,25)/t15-,16-
• InChIKey: HAVZKVCXNPLEOM-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{4-[({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-{2-[4-({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}aminosulfonyl)phenyl]ethyl}carbamate
• Synonyms: 1-[4-(2-N-Boc-2-aminoethylphenyl)sulfonyl]-3-(trans-4-hydroxycyclohexyl)urea

Database IDs

• PubChem SID: 162256643
• PubChem CID: 71314144

CALCULATED PROPERTIES

• Acid pKa: 4.320172
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0048965
• LogD (pH = 7.4): 0.83694607
• Log P: 1.7770945
• Molar Refractivity: 112.1403 cm^3
• Polarizability: 44.47553 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-white Solid

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere

DETAILS

Toronto Research Chemicals - B618790

Glyburide derivative.